ethyl 2-[[(E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate

C32H36N2O5S — CID 19227212

IUPACethyl 2-[[(E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate
SMILESCCCCCCOc1ccc(/C=C(\C#N)C(=O)Nc2scc(-c3ccc(C)cc3C)c2C(=O)OCC)cc1OC
InChIInChI=1S/C32H36N2O5S/c1-6-8-9-10-15-39-27-14-12-23(18-28(27)37-5)17-24(19-33)30(35)34-31-29(32(36)38-7-2)26(20-40-31)25-13-11-21(3)16-22(25)4/h11-14,16-18,20H,6-10,15H2,1-5H3,(H,34,35)/b24-17+
InChIKeyMITXJEGRVHIBBY-JJIBRWJFSA-N
MW560.72 g/mol
LogP7.72
Rot. Bonds13

About ethyl 2-[[(E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate

ethyl 2-[[(E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate (PubChem CID 19227212) has the molecular formula C32H36N2O5S and a molecular weight of 560.72 g/mol. Its IUPAC name is ethyl 2-[[(E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate
PubChem CID19227212
Molecular FormulaC32H36N2O5S
Molecular Weight560.72 g/mol
Exact Mass560.23
IUPAC Nameethyl 2-[[(E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate
SMILESCCCCCCOc1ccc(/C=C(\C#N)C(=O)Nc2scc(-c3ccc(C)cc3C)c2C(=O)OCC)cc1OC
InChIInChI=1S/C32H36N2O5S/c1-6-8-9-10-15-39-27-14-12-23(18-28(27)37-5)17-24(19-33)30(35)34-31-29(32(36)38-7-2)26(20-40-31)25-13-11-21(3)16-22(25)4/h11-14,16-18,20H,6-10,15H2,1-5H3,(H,34,35)/b24-17+
InChIKeyMITXJEGRVHIBBY-JJIBRWJFSA-N
XLogP7.72
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.72
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[(Z)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 2130542
ethyl 2-[[3-(4-butoxy-3-methoxyphenyl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 4010841
ethyl 2-[[2-cyano-3-(4-pentoxyphenyl)prop-2-enoyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 3823572
methyl 2-[[2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 4035471
(E)-2-cyano-N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 19195464
ethyl 4-[[(E)-3-(4-butoxy-3-methoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 2344110
methyl 4-[[(Z)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 124644742
ethyl 2-[[2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 4138322
ethyl 2-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
CID 19174430
ethyl 2-[[(Z)-3-(4-butoxy-3-methoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 2130624
ethyl 4-(4-bromophenyl)-2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 19184829
(E)-2-cyano-N-(2,6-diethylphenyl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 19174091

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate (CID 19227212) is ethyl 2-[[(E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate is CCCCCCOc1ccc(/C=C(\C#N)C(=O)Nc2scc(-c3ccc(C)cc3C)c2C(=O)OCC)cc1OC.
What is the InChIKey of ethyl 2-[[(E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate?
The InChIKey is MITXJEGRVHIBBY-JJIBRWJFSA-N. The full InChI is InChI=1S/C32H36N2O5S/c1-6-8-9-10-15-39-27-14-12-23(18-28(27)37-5)17-24(19-33)30(35)34-31-29(32(36)38-7-2)26(20-40-31)25-13-11-21(3)16-22(25)4/h11-14,16-18,20H,6-10,15H2,1-5H3,(H,34,35)/b24-17+.
What are the key properties of ethyl 2-[[(E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate?
ethyl 2-[[(E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate has a molecular weight of 560.72 g/mol, XLogP of 7.72, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 19227212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).